3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile

C16H9ClF3N5O — CID 52727182

IUPAC3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N5O/c17-11-4-5-14(13(7-11)16(18,19)20)25-15(22-23-24-25)9-26-12-3-1-2-10(6-12)8-21/h1-7H,9H2
InChIKeyHZVKBPQFOVPMPF-UHFFFAOYSA-N
MW379.73 g/mol
LogP3.79
Rot. Bonds4

About 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile

3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (PubChem CID 52727182) has the molecular formula C16H9ClF3N5O and a molecular weight of 379.73 g/mol. Its IUPAC name is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
PubChem CID52727182
Molecular FormulaC16H9ClF3N5O
Molecular Weight379.73 g/mol
Exact Mass379.04
IUPAC Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N5O/c17-11-4-5-14(13(7-11)16(18,19)20)25-15(22-23-24-25)9-26-12-3-1-2-10(6-12)8-21/h1-7H,9H2
InChIKeyHZVKBPQFOVPMPF-UHFFFAOYSA-N
XLogP3.79
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile (CID 52727182) is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is N#Cc1cccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The InChIKey is HZVKBPQFOVPMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O/c17-11-4-5-14(13(7-11)16(18,19)20)25-15(22-23-24-25)9-26-12-3-1-2-10(6-12)8-21/h1-7H,9H2.
What are the key properties of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile has a molecular weight of 379.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 52727182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).